AMBER Archive (2005)

Subject: Re: AMBER: Re: TI tutorial

From: David A. Case (case_at_scripps.edu)
Date: Wed Jun 29 2005 - 12:01:23 CDT

On Thu, Jun 30, 2005, Jiten wrote:
>
> Therefore, both the charge and vdW parameters changes are to be done in one
> step

I don't recommend this, but you can try it to see what happens. It is more
usual to change the charges and the vdW parameters in separate steps, as in
the tutorial. But trying things both ways might be very instructive.

...dac
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